2-[4-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)-6-methylpyrimidin-2-yl]phenol

• ChemBase编号: 365437
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc(cc(n1)C)NCCCN1C(CO)CCCC1)c1c(O)cccc1
• Canonical SMILES: OCC1CCCCN1CCCNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C20H28N4O2/c1-15-13-19(23-20(22-15)17-8-2-3-9-18(17)26)21-10-6-12-24-11-5-4-7-16(24)14-25/h2-3,8-9,13,16,25-26H,4-7,10-12,14H2,1H3,(H,21,22,23)
• InChIKey: SXPSIRQUEXDYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)-6-methylpyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)-6-methylpyrimidin-2-yl]phenol
• 别名: 2-[4-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)-6-methylpyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.335995
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.66455567
• LogD (pH = 7.4): 1.0282555
• Log P: 1.1935371
• 摩尔折射率: 116.2021 cm^3
• 极化性: 40.312798 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.55
• LOG S: -1.06
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7